1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase ID: 521709
• Molecular Formular: C19H23FN4O
• Molecular Mass: 342.4105232
• Monoisotopic Mass: 342.1855896
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C19H23FN4O/c1-12-17(18(23-22-12)13-4-5-13)19(25)24-10-2-3-16(11-24)21-15-8-6-14(20)7-9-15/h6-9,13,16,21H,2-5,10-11H2,1H3,(H,22,23)
• InChIKey: QZWMGYWXKDSZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-N-(4-fluorophenyl)piperidin-3-amine
• Synonyms: 1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-N-(4-fluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.59
• LOG S: -3.91
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.1535647
• LogD (pH = 7.4): 2.2120748
• Log P: 2.2128885
• Molar Refractivity: 97.2622 cm^3
• Polarizability: 35.350574 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.854381
• H Acceptors: 3